(2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide

C23H37N3O5 — CID 118313868

IUPAC(2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide
SMILESCOCCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](COC)O2)C2CC2)cc(OC)n1
InChIInChI=1S/C23H37N3O5/c1-16(17-11-18(7-5-6-10-28-2)25-22(12-17)30-4)26(19-8-9-19)23(27)21-14-24-13-20(31-21)15-29-3/h11-12,16,19-21,24H,5-10,13-15H2,1-4H3/t16-,20+,21-/m1/s1
InChIKeyKTIOOAZNMQOXTM-TYCQWZJGSA-N
MW435.57 g/mol
LogP2.11
Rot. Bonds12

About (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide

(2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide (PubChem CID 118313868) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide
PubChem CID118313868
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Name(2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide
SMILESCOCCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](COC)O2)C2CC2)cc(OC)n1
InChIInChI=1S/C23H37N3O5/c1-16(17-11-18(7-5-6-10-28-2)25-22(12-17)30-4)26(19-8-9-19)23(27)21-14-24-13-20(31-21)15-29-3/h11-12,16,19-21,24H,5-10,13-15H2,1-4H3/t16-,20+,21-/m1/s1
InChIKeyKTIOOAZNMQOXTM-TYCQWZJGSA-N
XLogP2.11
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide?
The IUPAC name of (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide (CID 118313868) is (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide.
What is the SMILES notation for (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide?
The canonical SMILES for (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide is COCCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](COC)O2)C2CC2)cc(OC)n1.
What is the InChIKey of (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide?
The InChIKey is KTIOOAZNMQOXTM-TYCQWZJGSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-16(17-11-18(7-5-6-10-28-2)25-22(12-17)30-4)26(19-8-9-19)23(27)21-14-24-13-20(31-21)15-29-3/h11-12,16,19-21,24H,5-10,13-15H2,1-4H3/t16-,20+,21-/m1/s1.
What are the key properties of (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide?
(2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-cyclopropyl-N-[(1R)-1-[2-methoxy-6-(4-methoxybutyl)-4-pyridinyl]ethyl]-6-(methoxymethyl)morpholine-2-carboxamide is sourced from PubChem (CID 118313868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).